7-(4-chloro-1H-pyrazole-3-carbonyl)-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 778926
• Molecular Formular: C13H15ClN6O2
• Molecular Mass: 322.7502
• Monoisotopic Mass: 322.09450143
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c(c[nH]n1)Cl)CC2)N(C)C
• Canonical SMILES: CN(c1nc2CN(CCc2c(=O)[nH]1)C(=O)c1n[nH]cc1Cl)C
• InChI: InChI=1S/C13H15ClN6O2/c1-19(2)13-16-9-6-20(4-3-7(9)11(21)17-13)12(22)10-8(14)5-15-18-10/h5H,3-4,6H2,1-2H3,(H,15,18)(H,16,17,21)
• InChIKey: SPGPPWVGUTVOGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-chloro-1H-pyrazole-3-carbonyl)-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(4-chloro-1H-pyrazole-3-carbonyl)-2-(dimethylamino)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.73656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.11235513
• LogD (pH = 7.4): -0.10269075
• Log P: -0.0848027
• Molar Refractivity: 82.9948 cm^3
• Polarizability: 30.004728 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.35
• LOG S: -2.56
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 2